LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-731-g5ce635757f)
# 3d Lennard-Jones melt with tracking

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region		box block 0 4 0 4 0 4
create_box	2 box
Created orthogonal box = (0 0 0) to (6.7183848 6.7183848 6.7183848)
  1 by 1 by 1 MPI processor grid
create_atoms	2 box
Created 256 atoms
  using lattice units in orthogonal box = (0 0 0) to (6.7183848 6.7183848 6.7183848)
  create_atoms CPU = 0.000 seconds
mass		1 1.0
mass            2 1.0
velocity	all create 2.0 87287 loop geom

pair_style	hybrid/overlay lj/cut 2.5 tracker trackfix 1000 id1 id2 time/created time/broken time/total time/min 0.5
pair_coeff	* * lj/cut 1.0 1.0 2.5
pair_coeff  * * tracker 2.5

neighbor	0.3 bin
neigh_modify	every 20 delay 0 check no

fix		1 all nve
fix     2 all ave/histo 1000 1 1000 0 6 30 f_trackfix[5] mode vector kind local file lifetime_hist.dat

dump 1 all local 1000 contact_history.dat f_trackfix[1] f_trackfix[2] f_trackfix[3] f_trackfix[4]
dump_modify 1 header no

# compute 1 all property/local patom1 patom2
# dump 2 all local 1 pairs.dat c_1[1] c_1[2]

# dump 3 all atom 1 atoms.dat

thermo		50
run 		1000 #0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 20 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair tracker, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 8.679 | 8.679 | 8.679 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   2             -6.7733681      0             -3.7850868     -4.5535126    
        50   1.0540428     -5.3670859      0             -3.7921977      2.3386375    
       100   1.0402713     -5.3493439      0             -3.7950323      2.4553748    
       150   1.0570745     -5.3738961      0             -3.7944781      2.3767396    
       200   1.0431846     -5.3518647      0             -3.7932002      2.5010135    
       250   1.070121      -5.3902744      0             -3.791363       2.4908658    
       300   1.0667723     -5.3866302      0             -3.7927224      2.3589344    
       350   1.000601      -5.2859643      0             -3.7909257      2.9065274    
       400   0.99256113    -5.2738812      0             -3.7908553      2.8595867    
       450   1.0482542     -5.357452       0             -3.7912128      2.4707397    
       500   1.0196176     -5.3123538      0             -3.7889017      2.7230338    
       550   0.98274535    -5.2586303      0             -3.7902706      2.9156947    
       600   1.0683914     -5.3863229      0             -3.789996       2.3002719    
       650   1.0130779     -5.303917       0             -3.7902362      2.8726423    
       700   1.0583333     -5.3737358      0             -3.792437       2.5770307    
       750   0.98274506    -5.2612464      0             -3.792887       2.9447027    
       800   1.0294191     -5.332001       0             -3.7939042      2.5293193    
       850   0.99240027    -5.2735754      0             -3.7907899      2.7672711    
       900   1.0293488     -5.3306241      0             -3.7926323      2.6054041    
       950   0.97137182    -5.2424403      0             -3.7910742      3.129989     
      1000   1.0009431     -5.2864286      0             -3.7908788      2.7536598    
Loop time of 0.286151 on 1 procs for 1000 steps with 256 atoms

Performance: 1509690.552 tau/day, 3494.654 timesteps/s, 894.631 katom-step/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.21578    | 0.21578    | 0.21578    |   0.0 | 75.41
Neigh   | 0.020262   | 0.020262   | 0.020262   |   0.0 |  7.08
Comm    | 0.0051679  | 0.0051679  | 0.0051679  |   0.0 |  1.81
Output  | 0.021204   | 0.021204   | 0.021204   |   0.0 |  7.41
Modify  | 0.02307    | 0.02307    | 0.02307    |   0.0 |  8.06
Other   |            | 0.0006654  |            |       |  0.23

Nlocal:            256 ave         256 max         256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1327 ave        1327 max        1327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           9612 ave        9612 max        9612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9612
Ave neighs/atom = 37.546875
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:00
